Metallization without Charge Transfer in CuReO₄ Perrhenate under Pressure.

ABSTRACT: Using high-pressure synchrotron X-ray diffraction combined with Raman spectroscopy and density-functional calculations, we determined the sequence of the pressure-induced transformations in CuReO₄. At 1.5 GPa, the lattice symmetry changes from I4₁cd to I4₁/a with the transformation of isolated ReO₄-tetrahedra into infinite chains of ReO₆-octahedra. The second, isosymmetric transition at 7 GPa leads to the formation of a NbO₂-type structure with the octahedral oxygen coordination for both Cu¹⁺ and Re⁷⁺ cations. Both transitions are of the first order and accompanied by discontinuities in the unit-cell volume of 7 and 14%, respectively. Density-functional calculations predict t

SUBMITTER: Mikhailova D 

PROVIDER: S-EPMC11962830 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature